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Pm2MgRh2

Alexandria ALEX

Alex-ID: agm003392467 · Space group: Ibam (#72)

Basic Information

Formula
Pm2MgRh2
Alex-ID
agm003392467
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
236.60
ų
Cell a
5.7404
Å
Cell b
7.8376
Å
Cell c
7.1590
Å
α angle
123.19
°
β angle
113.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2MgRh2
Pm
4.00 · 40.0%
Mg
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.5332
eV/atom
Corrected total energy
-56.9300
eV
Raw total energy
-56.9300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
5.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

Pm2MgRh2

Computed at

2022-02-11 04:23:53.644774

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003392467).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003392467
data_agm003392467
_cell_length_a     5.74041
_cell_length_b     7.83764
_cell_length_c     7.15896
_cell_angle_alpha  123.18890
_cell_angle_beta   113.63602
_cell_angle_gamma  90.00000
_cell_volume       236.60222
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.83825 0.69782 0.67650 1.00000
  Pm2 Pm 0.16175 0.30218 0.32350 1.00000
  Pm3 Pm 0.66175 0.02132 0.32350 1.00000
  Pm4 Pm 0.33825 0.97868 0.67650 1.00000
  Mg1 Mg 0.75000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.50000 0.00000 1.00000
  Rh1 Rh 0.40742 0.67558 0.81485 1.00000
  Rh2 Rh 0.59258 0.32442 0.18515 1.00000
  Rh3 Rh 0.09258 0.86074 0.18515 1.00000
  Rh4 Rh 0.90742 0.13926 0.81485 1.00000
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